Investigation into the nature of interactions in aspirin–water clusters including SAPT, AIM and NBO theories

A theoretical study on H-bonding interactions in maleic acid: calculated17O,1H NMR parameters and QTAIM analysis

(2012) Mehdi D. Esrafili et al.   MOLECULAR SIMULATION

Characterization of intermolecular interactions in crystalline aspirin: A computational NQR study

(2011) Mehdi D. Esrafili et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study

(2011) Mehdi D. Esrafili   JOURNAL OF MOLECULAR MODELING

A theoretical investigation of hydrogen bonding effects on oxygen and hydrogen chemical shielding tensors of aspirin

(2011) Mehdi D. Esrafili et al.   STRUCTURAL CHEMISTRY

Guanidinium Alkynesulfonates with Single-Layer Stacking Motif: Interlayer Hydrogen Bonding Between Sulfonate Anions Changes the Orientation of the Organosulfonate R Group from “Alternate Side” to “Same Side”

(2010) Karim Bouchmella et al.   CHEMISTRY-A EUROPEAN JOURNAL

Computational study on the characteristics of the interaction in linear urea clusters

(2010) Mehdi D. Esrafili et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations

(2010) Giulia Rossetti et al.   Journal of Chemical Theory and Computation

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

On the nature of halogen bond – The Kohn–Sham molecular orbital approach

(2010) Marcin Palusiak   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Basis Set and Method Dependence in Quantum Theory of Atoms in Molecules Calculations for Covalent Bonds

(2010) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Hydrogen Bonding on Vibrational Normal Modes of Pyrimidine

(2010) Austin A. Howard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The nature of interactions between clusters of Mg and Zn with HCN from symmetry-adapted perturbation theory based of DFT

(2009) Desirée N. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlatedab InitioQuantum Chemical and Empirical Potential Procedures

(2009) Karel Berka et al.   Journal of Chemical Theory and Computation

Theoretical 14N nuclear quadrupole resonance parameters for sulfa drugs: Sulfamerazine and sulfathiazole

(2008) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ fromab initiomolecular dynamics simulations

(2008) Xianghong Qian   MOLECULAR SIMULATION

Theoretical study of N–H· · ·O hydrogen bonding properties and cooperativity effects in linear acetamide clusters

(2008) Mehdi D. Esrafili et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine

(2007) Mehdi D. Esrafili et al.   BIOPHYSICAL CHEMISTRY